2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride

C13H17FOS — CID 132554967

IUPAC2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride
SMILESCC(C)(C)CSCc1ccccc1C(=O)F
InChIInChI=1S/C13H17FOS/c1-13(2,3)9-16-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3
InChIKeyORJIQTRGIBYOAA-UHFFFAOYSA-N
MW240.34 g/mol
LogP4.08
Rot. Bonds4

About 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride

2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride (PubChem CID 132554967) has the molecular formula C13H17FOS and a molecular weight of 240.34 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride
PubChem CID132554967
Molecular FormulaC13H17FOS
Molecular Weight240.34 g/mol
Exact Mass240.10
IUPAC Name2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride
SMILESCC(C)(C)CSCc1ccccc1C(=O)F
InChIInChI=1S/C13H17FOS/c1-13(2,3)9-16-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3
InChIKeyORJIQTRGIBYOAA-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[2-[(2-amino-2-methylpropyl)sulfanylmethyl]phenyl]acetic acid
CID 115461007
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
2-(2-aminopropylsulfanylmethyl)benzamide
CID 66218202
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-[(2-carbamoylphenyl)methylsulfanyl]acetic acid
CID 24694851

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride?
The IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride (CID 132554967) is 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride is CC(C)(C)CSCc1ccccc1C(=O)F.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride?
The InChIKey is ORJIQTRGIBYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FOS/c1-13(2,3)9-16-8-10-6-4-5-7-11(10)12(14)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride?
2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride has a molecular weight of 240.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanylmethyl)benzoyl fluoride is sourced from PubChem (CID 132554967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).